CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178951 (95010)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey KLIGITXMAPLZML-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 44

Unbranched_Chain 16

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 18.02

logP 14.5799

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -475.00548

PM7_Total_Energy_ev -8765.5989

PM7_Electronic_Energy_ev -114559.90176

PM7_Dipole_Debye 4.13217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.68

PM7_LUMO_Energy_ev 0.791

PM7_COSMO_Area_square_ang 849.6

PM7_COSMO_Volue_cubic_ang 1131.06

PM7_Electron_Affinity_ev -0.791

PM7_Ionization_Energy_ev 10.68

PM7_Energy_Gap_ev 11.471

PM7_Global_Hardness_ev 5.7355

PM7_Global_Softness_ev 0.1743527155435446

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.433875

PM7_Electrophilicity_ev 2.1312945907070002

OPENEYE_Name [(1~{S})-1-(decanoyloxymethyl)-2-(12-methyltridecanoyloxy)ethyl] 18-methylnonadecanoate

SMILES C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C

InChI 1/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-22-26-31-36-43(4)5)53-47(50)39-34-29-24-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3

InChI_3D 1S/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-22-26-31-36-43(4)5)53-47(50)39-34-29-24-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,24,31,30,32,29,33,28,34,26,27,25,21,36,35,22,23,38,37,17,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s22;s23;s25;s26;s28;s29;s30;s31;s32;s33;s27;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;/rC:;2.5,4.3301,0;-1.2321,2.5981,0;-4.5,-7.7942,0;7.134,14.3564,0;8.5,14.7224,0;-10.9641,-10.2583,0;-10.5981,-11.6244,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-4,-6.9282,0;-1,-1.7321,0;3.5,6.0622,0;-2.5981,2.2321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;4,6.9282,0;-3.0981,1.366,0;-3,-5.1962,0;-2,-3.4641,0;4.5,7.7942,0;-3.5981,.5,0;-2.5,-4.3301,0;5,8.6603,0;-4.0981,-.366,0;5.5,9.5263,0;-4.5981,-1.2321,0;-5.0981,-2.0981,0;-5.5981,-2.9641,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;-7.0981,-5.5622,0;-7.5981,-6.4282,0;6,10.3923,0;-8.0981,-7.2942,0;6.5,11.2583,0;-8.5981,-8.1603,0;7,12.1244,0;-9.0981,-9.0263,0;7.5,12.9904,0;-9.5981,-9.8923,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;-10.0981,-10.7583,0;.5,2.5981,0;1,0,0;3,3.4641,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;6.884,13.9234,0;7.384,14.7894,0;6.701,14.6064,0;8.067,14.9724,0;8.933,14.4724,0;8.75,15.1554,0;-10.7141,-9.8253,0;-11.2141,-10.6913,0;-11.3971,-10.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-10.8481,-12.0574,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.933,5.8122,0;3.067,6.3122,0;-3.0311,2.4821,0;-2.1651,1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;4.433,6.6782,0;3.567,7.1782,0;-3.5311,1.616,0;-2.6651,1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;4.933,7.5442,0;4.067,8.0442,0;-4.0311,.75,0;-3.1651,.25,0;-2.933,-4.0801,0;-2.067,-4.5801,0;5.433,8.4103,0;4.567,8.9103,0;-3.6651,-.616,0;-4.5311,-.116,0;5.933,9.2763,0;5.067,9.7763,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-6.1651,-4.9462,0;-7.0311,-4.4462,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;6.433,10.1423,0;5.567,10.6423,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;6.933,11.0083,0;6.067,11.5083,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;7.433,11.8744,0;6.567,12.3744,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;7.067,13.2404,0;7.933,12.7404,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;-9.6651,-11.0083,0;.933,2.3481,0;

Duplicates ChEBI178951

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178951.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	KLIGITXMAPLZML-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	44
Unbranched_Chain	16
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	18.02
logP	14.5799
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-475.00548
PM7_Total_Energy_ev	-8765.5989
PM7_Electronic_Energy_ev	-114559.90176
PM7_Dipole_Debye	4.13217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.68
PM7_LUMO_Energy_ev	0.791
PM7_COSMO_Area_square_ang	849.6
PM7_COSMO_Volue_cubic_ang	1131.06
PM7_Electron_Affinity_ev	-0.791
PM7_Ionization_Energy_ev	10.68
PM7_Energy_Gap_ev	11.471
PM7_Global_Hardness_ev	5.7355
PM7_Global_Softness_ev	0.1743527155435446
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.433875
PM7_Electrophilicity_ev	2.1312945907070002
OPENEYE_Name	[(1~{S})-1-(decanoyloxymethyl)-2-(12-methyltridecanoyloxy)ethyl] 18-methylnonadecanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-22-26-31-36-43(4)5)53-47(50)39-34-29-24-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-7-8-9-20-27-32-37-45(48)51-40-44(41-52-46(49)38-33-28-23-19-18-22-26-31-36-43(4)5)53-47(50)39-34-29-24-17-15-13-11-10-12-14-16-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,24,31,30,32,29,33,28,34,26,27,25,21,36,35,22,23,38,37,17,18,19,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;s22;s23;s25;s26;s28;s29;s30;s31;s32;s33;s27;s34;s35;s36;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;/rC:;2.5,4.3301,0;-1.2321,2.5981,0;-4.5,-7.7942,0;7.134,14.3564,0;8.5,14.7224,0;-10.9641,-10.2583,0;-10.5981,-11.6244,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-4,-6.9282,0;-1,-1.7321,0;3.5,6.0622,0;-2.5981,2.2321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;4,6.9282,0;-3.0981,1.366,0;-3,-5.1962,0;-2,-3.4641,0;4.5,7.7942,0;-3.5981,.5,0;-2.5,-4.3301,0;5,8.6603,0;-4.0981,-.366,0;5.5,9.5263,0;-4.5981,-1.2321,0;-5.0981,-2.0981,0;-5.5981,-2.9641,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;-7.0981,-5.5622,0;-7.5981,-6.4282,0;6,10.3923,0;-8.0981,-7.2942,0;6.5,11.2583,0;-8.5981,-8.1603,0;7,12.1244,0;-9.0981,-9.0263,0;7.5,12.9904,0;-9.5981,-9.8923,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;-10.0981,-10.7583,0;.5,2.5981,0;1,0,0;3,3.4641,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;6.884,13.9234,0;7.384,14.7894,0;6.701,14.6064,0;8.067,14.9724,0;8.933,14.4724,0;8.75,15.1554,0;-10.7141,-9.8253,0;-11.2141,-10.6913,0;-11.3971,-10.0083,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-10.8481,-12.0574,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.933,5.8122,0;3.067,6.3122,0;-3.0311,2.4821,0;-2.1651,1.9821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;4.433,6.6782,0;3.567,7.1782,0;-3.5311,1.616,0;-2.6651,1.116,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;4.933,7.5442,0;4.067,8.0442,0;-4.0311,.75,0;-3.1651,.25,0;-2.933,-4.0801,0;-2.067,-4.5801,0;5.433,8.4103,0;4.567,8.9103,0;-3.6651,-.616,0;-4.5311,-.116,0;5.933,9.2763,0;5.067,9.7763,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-6.1651,-4.9462,0;-7.0311,-4.4462,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;6.433,10.1423,0;5.567,10.6423,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;6.933,11.0083,0;6.067,11.5083,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;7.433,11.8744,0;6.567,12.3744,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;7.067,13.2404,0;7.933,12.7404,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;-9.6651,-11.0083,0;.933,2.3481,0;
Duplicates	ChEBI178951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178951.sdf